OEShapeFitOptions

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEShapeFitOptions : public OESystem::OEOptions

This class provides an interface to setup options to generate pose conformers using flexible overlay optimization between the bound ligand present in the reference design unit and a fit molecule using OEShapeFit.

The OEShapeFitOptions class defines the following public methods:

GetFullConformationSearch and SetFullConformationSearch
GetMaxLocalStrain and SetMaxLocalStrain
GetMaxOptSteps and SetMaxOptSteps
GetTorLib and SetTorLib
GetFlexiOverlapOptions and SetFlexiOverlapOptions
GetRigidOverlayOptions and SetRigidOverlayOptions

Constructor

OEShapeFitOptions();
OEShapeFitOptions(const OEShapeFitOptions&)

Default and copy constructors.

operator=

OEShapeFitOptions &operator=(const OEShapeFitOptions&)

GetFullConformationSearch
bool GetFullConformationSearch() const
See SetFullConformationSearch method.

GetMaxOptSteps
unsigned GetMaxOptSteps() const
See SetMaxOptSteps method.

GetTorLib
const OETorLib* GetTorLib() const
See SetTorLib method.

GetFlexiOverlapOptions
      OEFlexiOverlapOptions& GetFlexiOverlapOptions()
const OEFlexiOverlapOptions& GetFlexiOverlapOptions() const
Returns a reference to the OEFlexiOverlapOptions instance as currently set. These are options related to flexible overlap optimization using shape, color, and force field. See also SetFlexiOverlapOptions method.

GetMaxLocalStrain
double GetMaxLocalStrain() const
See SetMaxLocalStrain method.

GetRigidOverlayOptions
      OEOverlayOptions& GetRigidOverlayOptions()
const OEOverlayOptions& GetRigidOverlayOptions() const
Returns a reference to the OEOverlayOptions instance as currently set. These are options related to rigid overlay optimization using shape and color. See also SetRigidOverlayOptions method.

MaxLocalStrain
double MaxLocalStrain() const
See MaxLocalStrain method.

SetFullConformationSearch
bool SetFullConformationSearch(const bool)
Sets flag to perform full conformation search. Setting this option to true enables internal rotamer conformer generation, prior to running OEShapeFit. Default: false.

SetMaxLocalStrain
bool SetMaxLocalStrain(const double)
Sets the Number allowable local strain in the generated hits. Default: 6.5.

SetMaxOptSteps
bool SetMaxOptSteps(const unsigned)
Sets the maximum number of optimization iteration steps in flexible overlay optimization. Default: 2000 steps.

SetTorLib
bool SetTorLib(const unsigned)
bool setTorLib(const std::string&)
bool SetTorLib(const OEConfGen::OETorLib&)
Sets the torsion library that is used for torsion driving during conformer generation. The first overload takes an unsigned from the OETorLibType namespace, and the second overload takes the corresponding string values. Default: OETorLibType.Original

SetFlexiOverlapOptions
void SetFlexiOverlapOptions(const OEFlexiOverlapOptions&)
Sets the options related to flexible overlap calculations by passing in OEFlexiOverlapOptions instance.

SetRigidOverlayOptions
void SetRigidOverlayOptions(const OEOverlayOptions&)
Sets the options related to overlay optimization using shape and color by passing in OEFlexiOverlapOptions instance.